CSC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.83Å | 1.83Å | |
| S1 | C6 | sing | 1.81Å | 1.78Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H11 | sing | 1.10Å | 1.10Å | |
| C2 | H12 | sing | 1.10Å | 1.10Å | |
| C3 | C3' | sing | 1.51Å | 1.36Å | |
| C3 | C4 | doub | 1.35Å | 1.48Å | |
| C3' | O1 | sing | 1.41Å | 48.61Å | |
| C3' | H3'1 | sing | 1.09Å | 1.10Å | |
| C3' | H3'2 | sing | 1.09Å | 1.10Å | |
| C4 | C4' | sing | 1.47Å | 1.51Å | |
| C4 | N5 | sing | 1.36Å | 1.27Å | |
| C4' | O4A | sing | 1.35Å | 1.22Å | |
| C4' | O4B | doub | 1.21Å | 1.34Å | |
| O4A | H4A | sing | 0.98Å | 0.95Å | |
| N5 | C6 | sing | 1.45Å | 1.47Å | |
| N5 | C8 | sing | 1.35Å | 2.71Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C6 | H6 | sing | 1.10Å | 1.10Å | |
| C7 | C8 | sing | 1.55Å | 1.51Å | |
| C7 | N10 | sing | 1.47Å | 1.45Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | O9 | doub | 1.21Å | 1.15Å | |
| N10 | C11 | sing | 1.39Å | 1.37Å | |
| N10 | H10 | sing | 1.02Å | 1.00Å | |
| C11 | O12 | doub | 1.23Å | 1.20Å | |
| C11 | C13 | sing | 1.52Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C14 | C15 | sing | 1.54Å | 1.56Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C16 | N17 | sing | 1.49Å | 1.49Å | |
| C16 | C18 | sing | 1.51Å | 1.55Å | |
| C16 | H16 | sing | 1.10Å | 1.10Å | |
| N17 | H171 | sing | 1.02Å | 1.00Å | |
| N17 | H172 | sing | 1.02Å | 1.00Å | |
| N17 | H173 | sing | 1.02Å | 1.00Å | |
| C18 | O19 | doub | 1.22Å | 1.34Å | |
| C18 | O20 | sing | 1.36Å | 1.17Å | |
| O20 | H20 | sing | 0.98Å | 0.95Å | |
| O1 | C1 | sing | 1.37Å | 0.00Å | |
| C1 | O2 | doub | 1.22Å | 0.00Å | |
| C1 | C20 | sing | 1.50Å | 0.00Å | |
| C20 | H201 | sing | 1.09Å | 0.00Å | |
| C20 | H202 | sing | 1.09Å | 0.00Å | |
| C20 | H203 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C6 | 95.3° | 93.5° |
| S1 | C2 | C3 | 114.2° | 114.5° |
| S1 | C2 | H11 | 107.9° | 106.2° |
| S1 | C2 | H12 | 106.9° | 108.9° |
| S1 | C6 | N5 | 112.3° | 108.6° |
| S1 | C6 | C7 | 111.9° | 116.8° |
| S1 | C6 | H6 | 104.9° | 115.1° |
| C3 | C2 | H11 | 107.9° | 109.7° |
| C3 | C2 | H12 | 106.8° | 109.5° |
| C2 | C3 | C3' | 116.7° | 112.0° |
| C2 | C3 | C4 | 120.2° | 123.4° |
| H11 | C2 | H12 | 113.2° | 107.8° |
| C3' | C3 | C4 | 122.5° | 124.6° |
| C3 | C3' | O1 | 40.9° | 109.3° |
| C3 | C3' | H3'1 | 143.3° | 109.6° |
| C3 | C3' | H3'2 | 146.6° | 108.9° |
| C3 | C4 | C4' | 128.2° | 121.5° |
| C3 | C4 | N5 | 116.5° | 121.4° |
| O1 | C3' | H3'1 | 143.3° | 109.8° |
| O1 | C3' | H3'2 | 146.6° | 109.3° |
| C3' | O1 | C1 | 90.0° | 116.1° |
| H3'1 | C3' | H3'2 | 58.1° | 109.9° |
| C4' | C4 | N5 | 109.7° | 117.0° |
| C4 | C4' | O4A | 119.2° | 109.4° |
| C4 | C4' | O4B | 121.1° | 124.3° |
| C4 | N5 | C6 | 125.4° | 123.8° |
| C4 | N5 | C8 | 154.0° | 139.1° |
| O4A | C4' | O4B | 119.6° | 126.4° |
| C4' | O4A | H4A | 109.5° | 111.7° |
| C6 | N5 | C8 | 64.8° | 97.1° |
| N5 | C6 | C7 | 106.3° | 86.3° |
| N5 | C6 | H6 | 110.6° | 112.8° |
| N5 | C8 | C7 | 62.1° | 89.5° |
| N5 | C8 | O9 | 91.8° | 134.1° |
| C7 | C6 | H6 | 111.0° | 113.6° |
| C6 | C7 | C8 | 108.4° | 85.7° |
| C6 | C7 | N10 | 113.8° | 118.2° |
| C6 | C7 | H7 | 106.0° | 114.2° |
| C8 | C7 | N10 | 105.2° | 113.2° |
| C8 | C7 | H7 | 114.5° | 113.3° |
| C7 | C8 | O9 | 128.2° | 136.2° |
| N10 | C7 | H7 | 109.1° | 110.3° |
| C7 | N10 | C11 | 119.3° | 122.5° |
| C7 | N10 | H10 | 120.3° | 119.3° |
| C11 | N10 | H10 | 120.3° | 118.2° |
| N10 | C11 | O12 | 123.7° | 125.1° |
| N10 | C11 | C13 | 114.7° | 113.1° |
| O12 | C11 | C13 | 120.5° | 121.7° |
| C11 | C13 | C14 | 110.4° | 112.7° |
| C11 | C13 | H131 | 109.1° | 108.1° |
| C11 | C13 | H132 | 108.9° | 108.7° |
| C14 | C13 | H131 | 109.1° | 109.5° |
| C14 | C13 | H132 | 108.9° | 110.7° |
| C13 | C14 | C15 | 117.4° | 112.2° |
| C13 | C14 | H141 | 106.9° | 110.1° |
| C13 | C14 | H142 | 105.1° | 107.8° |
| H131 | C13 | H132 | 110.2° | 106.9° |
| C15 | C14 | H141 | 106.9° | 109.9° |
| C15 | C14 | H142 | 105.1° | 109.6° |
| C14 | C15 | C16 | 113.3° | 114.8° |
| C14 | C15 | H151 | 108.2° | 108.9° |
| C14 | C15 | H152 | 107.4° | 109.0° |
| H141 | C14 | H142 | 115.9° | 107.0° |
| C16 | C15 | H151 | 108.2° | 109.0° |
| C16 | C15 | H152 | 107.3° | 108.7° |
| C15 | C16 | N17 | 114.1° | 109.4° |
| C15 | C16 | C18 | 106.5° | 112.9° |
| C15 | C16 | H16 | 106.8° | 110.5° |
| H151 | C15 | H152 | 112.5° | 106.2° |
| N17 | C16 | C18 | 103.7° | 110.3° |
| N17 | C16 | H16 | 109.4° | 105.0° |
| C16 | N17 | H171 | 109.5° | 110.5° |
| C16 | N17 | H172 | 109.5° | 110.5° |
| C16 | N17 | H173 | 109.5° | 110.6° |
| C18 | C16 | H16 | 116.6° | 108.4° |
| C16 | C18 | O19 | 116.3° | 124.9° |
| C16 | C18 | O20 | 123.1° | 112.1° |
| H171 | N17 | H172 | 109.5° | 108.4° |
| H171 | N17 | H173 | 109.4° | 108.4° |
| H172 | N17 | H173 | 109.5° | 108.4° |
| O19 | C18 | O20 | 120.7° | 122.9° |
| C18 | O20 | H20 | 109.5° | 115.2° |
| O1 | C1 | O2 | 90.0° | 125.8° |
| O1 | C1 | C20 | 90.0° | 110.2° |
| O2 | C1 | C20 | 90.0° | 124.0° |
| C1 | C20 | H201 | 90.0° | 109.8° |
| C1 | C20 | H202 | 90.0° | 109.8° |
| C1 | C20 | H203 | 90.0° | 109.4° |
| H201 | C20 | H202 | 90.0° | 110.6° |
| H201 | C20 | H203 | 90.0° | 108.6° |
| H202 | C20 | H203 | 90.0° | 108.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H11 | 120.0° | 119.2° |
| S1 | C2 | C3 | H12 | 117.9° | 122.6° |
| S1 | C2 | H11 | H12 | 118.1° | 116.6° |
| S1 | C2 | C3 | C3' | 148.5° | 160.2° |
| S1 | C2 | C3 | C4 | 40.3° | 19.1° |
| C2 | S1 | C6 | N5 | 52.5° | 61.0° |
| C2 | S1 | C6 | C7 | 172.0° | 156.5° |
| C2 | S1 | C6 | H6 | 67.6° | 66.6° |
| C6 | S1 | C2 | C3 | 46.9° | 46.8° |
| C6 | S1 | C2 | H11 | 73.1° | 168.0° |
| C6 | S1 | C2 | H12 | 164.8° | 76.1° |
| S1 | C6 | N5 | C4 | 58.5° | 53.5° |
| S1 | C6 | N5 | C7 | 122.6° | 117.1° |
| S1 | C6 | N5 | H6 | 116.8° | 128.8° |
| S1 | C6 | N5 | C8 | 149.3° | 126.3° |
| S1 | C6 | C7 | H6 | 116.8° | 137.6° |
| S1 | C6 | C7 | C8 | 173.0° | 117.0° |
| S1 | C6 | C7 | N10 | 56.4° | 2.9° |
| S1 | C6 | C7 | H7 | 63.6° | 129.3° |
| C3 | C2 | H11 | H12 | 118.0° | 119.2° |
| C2 | C3 | C3' | C4 | 170.9° | 179.3° |
| C2 | C3 | C3' | O1 | 176.0° | 60.3° |
| C2 | C3 | C3' | H3'1 | 56.0° | 179.3° |
| C2 | C3 | C3' | H3'2 | 59.5° | 59.1° |
| C2 | C3 | C4 | C4' | 178.6° | 172.4° |
| C2 | C3 | C4 | N5 | 30.8° | 4.6° |
| H11 | C2 | C3 | C3' | 91.5° | 41.0° |
| H11 | C2 | C3 | C4 | 79.7° | 138.4° |
| H12 | C2 | C3 | C3' | 30.6° | 77.1° |
| H12 | C2 | C3 | C4 | 158.2° | 103.5° |
| C3 | C3' | O1 | H3'1 | 120.0° | 120.3° |
| C3 | C3' | O1 | H3'2 | 124.5° | 119.1° |
| C3 | C3' | H3'1 | H3'2 | 144.2° | 119.6° |
| C3' | C3 | C4 | C4' | 8.0° | 6.8° |
| C3' | C3 | C4 | N5 | 158.6° | 176.2° |
| C3 | C3' | O1 | C1 | 90.0° | 180.0° |
| C4 | C3 | C3' | O1 | 5.1° | 120.3° |
| C4 | C3 | C3' | H3'1 | 114.9° | 0.1° |
| C4 | C3 | C3' | H3'2 | 129.6° | 120.3° |
| C3 | C4 | C4' | N5 | 152.2° | 177.1° |
| C3 | C4 | C4' | O4A | 135.7° | 90.0° |
| C3 | C4 | C4' | O4B | 48.4° | 90.0° |
| C3 | C4 | N5 | C6 | 41.0° | 14.6° |
| C3 | C4 | N5 | C8 | 146.5° | 165.0° |
| O1 | C3' | H3'1 | H3'2 | 144.2° | 120.3° |
| C3' | O1 | C1 | O2 | 90.0° | 0.0° |
| C3' | O1 | C1 | C20 | 90.0° | 180.0° |
| H3'1 | C3' | O1 | C1 | 90.0° | 59.7° |
| H3'2 | C3' | O1 | C1 | 90.0° | 60.9° |
| C4 | C4' | O4A | O4B | 176.0° | 180.0° |
| C4 | C4' | O4A | H4A | 176.0° | 180.0° |
| C4' | C4 | N5 | C6 | 163.2° | 168.2° |
| C4' | C4 | N5 | C8 | 57.7° | 12.1° |
| N5 | C4 | C4' | O4A | 72.1° | 92.9° |
| N5 | C4 | C4' | O4B | 103.8° | 87.1° |
| C4 | N5 | C6 | C8 | 152.2° | 179.8° |
| C4 | N5 | C6 | C7 | 178.8° | 170.6° |
| C4 | N5 | C6 | H6 | 58.2° | 75.4° |
| C4 | N5 | C8 | C7 | 149.6° | 170.6° |
| C4 | N5 | C8 | O9 | 77.4° | 5.6° |
| O4B | C4' | O4A | H4A | 0.0° | 0.0° |
| N5 | C6 | C7 | H6 | 120.3° | 113.3° |
| C6 | N5 | C8 | C7 | 29.7° | 9.1° |
| N5 | C6 | C7 | N10 | 66.5° | 106.1° |
| N5 | C6 | C7 | H7 | 173.5° | 121.6° |
| C6 | N5 | C8 | O9 | 162.8° | 174.7° |
| C8 | N5 | C6 | H6 | 94.0° | 104.9° |
| N5 | C8 | C7 | O9 | 68.2° | 176.0° |
| N5 | C8 | C7 | N10 | 95.2° | 110.4° |
| N5 | C8 | C7 | H7 | 145.0° | 123.1° |
| C6 | C7 | C8 | N10 | 122.1° | 119.0° |
| C6 | C7 | C8 | H7 | 118.1° | 114.5° |
| C6 | C7 | N10 | H7 | 118.2° | 133.9° |
| C6 | C7 | C8 | O9 | 95.0° | 175.4° |
| C6 | C7 | N10 | C11 | 99.1° | 166.1° |
| C6 | C7 | N10 | H10 | 80.9° | 14.0° |
| H6 | C6 | C7 | C8 | 70.2° | 105.4° |
| H6 | C6 | C7 | N10 | 173.1° | 140.5° |
| H6 | C6 | C7 | H7 | 53.2° | 8.3° |
| C8 | C7 | N10 | H7 | 123.3° | 128.1° |
| C8 | C7 | N10 | C11 | 142.4° | 68.2° |
| C8 | C7 | N10 | H10 | 37.6° | 112.0° |
| N10 | C7 | C8 | O9 | 27.0° | 65.6° |
| C7 | N10 | C11 | H10 | 180.0° | 179.9° |
| C7 | N10 | C11 | O12 | 14.2° | 0.0° |
| C7 | N10 | C11 | C13 | 177.5° | 179.9° |
| H7 | C7 | C8 | O9 | 146.8° | 60.9° |
| H7 | C7 | N10 | C11 | 19.1° | 60.0° |
| H7 | C7 | N10 | H10 | 160.9° | 119.9° |
| N10 | C11 | O12 | C13 | 167.6° | 179.8° |
| N10 | C11 | C13 | C14 | 125.0° | 180.0° |
| N10 | C11 | C13 | H131 | 115.1° | 58.8° |
| N10 | C11 | C13 | H132 | 5.4° | 56.9° |
| H10 | N10 | C11 | O12 | 165.8° | 179.9° |
| H10 | N10 | C11 | C13 | 2.5° | 0.3° |
| O12 | C11 | C13 | C14 | 66.4° | 0.2° |
| O12 | C11 | C13 | H131 | 53.6° | 121.0° |
| O12 | C11 | C13 | H132 | 174.0° | 123.3° |
| C11 | C13 | C14 | H131 | 120.0° | 120.4° |
| C11 | C13 | C14 | H132 | 119.6° | 122.0° |
| C11 | C13 | H131 | H132 | 119.6° | 116.9° |
| C11 | C13 | C14 | C15 | 28.0° | 177.2° |
| C11 | C13 | C14 | H141 | 148.0° | 60.0° |
| C11 | C13 | C14 | H142 | 88.3° | 56.4° |
| C14 | C13 | H131 | H132 | 119.6° | 120.0° |
| C13 | C14 | C15 | H141 | 120.0° | 122.9° |
| C13 | C14 | C15 | H142 | 116.3° | 119.7° |
| C13 | C14 | H141 | H142 | 116.7° | 116.9° |
| C13 | C14 | C15 | C16 | 142.7° | 177.6° |
| C13 | C14 | C15 | H151 | 22.7° | 60.0° |
| C13 | C14 | C15 | H152 | 99.0° | 55.5° |
| H131 | C13 | C14 | C15 | 92.0° | 56.8° |
| H131 | C13 | C14 | H141 | 28.0° | 179.6° |
| H131 | C13 | C14 | H142 | 151.7° | 63.9° |
| H132 | C13 | C14 | C15 | 147.6° | 60.8° |
| H132 | C13 | C14 | H141 | 92.4° | 62.0° |
| H132 | C13 | C14 | H142 | 31.3° | 178.4° |
| C15 | C14 | H141 | H142 | 116.7° | 118.9° |
| C14 | C15 | C16 | H151 | 120.0° | 122.3° |
| C14 | C15 | C16 | H152 | 118.4° | 122.3° |
| C14 | C15 | H151 | H152 | 118.5° | 117.3° |
| C14 | C15 | C16 | N17 | 159.2° | 59.1° |
| C14 | C15 | C16 | C18 | 45.4° | 177.7° |
| C14 | C15 | C16 | H16 | 79.8° | 56.1° |
| H141 | C14 | C15 | C16 | 97.3° | 54.8° |
| H141 | C14 | C15 | H151 | 142.7° | 177.1° |
| H141 | C14 | C15 | H152 | 21.0° | 67.4° |
| H142 | C14 | C15 | C16 | 26.3° | 62.6° |
| H142 | C14 | C15 | H151 | 93.6° | 59.8° |
| H142 | C14 | C15 | H152 | 144.7° | 175.3° |
| C16 | C15 | H151 | H152 | 118.4° | 116.9° |
| C15 | C16 | N17 | C18 | 115.4° | 124.8° |
| C15 | C16 | N17 | H16 | 119.5° | 118.6° |
| C15 | C16 | C18 | H16 | 119.0° | 122.7° |
| C15 | C16 | N17 | H171 | 48.7° | 96.5° |
| C15 | C16 | N17 | H172 | 168.7° | 143.5° |
| C15 | C16 | N17 | H173 | 71.3° | 23.5° |
| C15 | C16 | C18 | O19 | 83.7° | 117.3° |
| C15 | C16 | C18 | O20 | 96.7° | 62.5° |
| H151 | C15 | C16 | N17 | 80.8° | 63.3° |
| H151 | C15 | C16 | C18 | 165.4° | 60.0° |
| H151 | C15 | C16 | H16 | 40.1° | 178.4° |
| H152 | C15 | C16 | N17 | 40.9° | 178.6° |
| H152 | C15 | C16 | C18 | 72.9° | 55.4° |
| H152 | C15 | C16 | H16 | 161.8° | 66.2° |
| N17 | C16 | C18 | H16 | 120.3° | 114.5° |
| C16 | N17 | H171 | H172 | 120.0° | 121.2° |
| C16 | N17 | H171 | H173 | 120.0° | 121.3° |
| C16 | N17 | H172 | H173 | 120.0° | 121.3° |
| N17 | C16 | C18 | O19 | 155.6° | 5.5° |
| N17 | C16 | C18 | O20 | 24.0° | 174.7° |
| C18 | C16 | N17 | H171 | 66.7° | 138.7° |
| C18 | C16 | N17 | H172 | 53.3° | 18.7° |
| C18 | C16 | N17 | H173 | 173.3° | 101.3° |
| C16 | C18 | O19 | O20 | 179.6° | 179.8° |
| C16 | C18 | O20 | H20 | 179.6° | 179.7° |
| H16 | C16 | N17 | H171 | 168.2° | 22.0° |
| H16 | C16 | N17 | H172 | 71.8° | 97.9° |
| H16 | C16 | N17 | H173 | 48.2° | 142.0° |
| H16 | C16 | C18 | O19 | 35.3° | 119.9° |
| H16 | C16 | C18 | O20 | 144.3° | 60.3° |
| H171 | N17 | H172 | H173 | 120.0° | 117.5° |
| O19 | C18 | O20 | H20 | 0.0° | 0.0° |
| O1 | C1 | O2 | C20 | 90.0° | 180.0° |
| O1 | C1 | C20 | H201 | 90.0° | 61.2° |
| O1 | C1 | C20 | H202 | 90.0° | 60.6° |
| O1 | C1 | C20 | H203 | 90.0° | 179.7° |
| O2 | C1 | C20 | H201 | 90.0° | 118.8° |
| O2 | C1 | C20 | H202 | 90.0° | 119.4° |
| O2 | C1 | C20 | H203 | 90.0° | 0.3° |
| C1 | C20 | H201 | H202 | 90.0° | 121.4° |
| C1 | C20 | H201 | H203 | 90.0° | 119.6° |
| C1 | C20 | H202 | H203 | 90.0° | 119.5° |
| H201 | C20 | H202 | H203 | 90.0° | 119.1° |
